An overview is given on a study which showed that not only in chemical reactions but also in the favorable case of nontotally symmetric vibrations where the chemical and external potentials keep approximately constant, the generalized maximum hardness principle (GMHP) and generalized minimum polarizability principle (GMPP) may not be obeyed. A method that allows an accurate determination of the nontotally symmetric molecular distortions with more marked GMPP or anti-GMPP character through diagonalization of the polarizability Hessian matrix is introduce
We have studied the variation of hardness, polarizability, and valency of molecules during the cours...
An analytical set of field-induced coordinates is defined and is used to show that the vibrational d...
In this paper, for the first time we have correlated the hardness (η), softness (s), and polari...
An overview is given on a study which showed that not only in chemical reactions but also in the fav...
In previous works, we have shown that bond length alternation vibrational modes in -conjugated orga...
Molecular vibrations in ammonia (NH3) and hydrogen sulfide (H2S), and internal rotations in hydrogen...
Molecular vibrations in ammonia (NH3) and hydrogen sulfide (H2S), and internal rotations in hydrogen...
Molecular vibrations in ammonia (NH<SUB>3</SUB>) and hydrogen sulfide (H<SUB>2</SUB>S), and internal...
The zero-point static vibrational averaging (ZPVA) correction to the (hyper)polarizability is writte...
The validity of the minimum polarizability principle upon electronic excitation is studied as a comp...
The validity of the minimum polarizability principle upon electronic excitation is studied as a comp...
The validity of the minimum polarizability principle upon electronic excitation is studied as a comp...
In this article, for the first time, we have correlated chemical hardness with polarizability when a...
The energy and hardness profile for a series of inter and intramolecular conformational changes at s...
Hardness and electrophilicity values for several molecules involved in different chemical reactions ...
We have studied the variation of hardness, polarizability, and valency of molecules during the cours...
An analytical set of field-induced coordinates is defined and is used to show that the vibrational d...
In this paper, for the first time we have correlated the hardness (η), softness (s), and polari...
An overview is given on a study which showed that not only in chemical reactions but also in the fav...
In previous works, we have shown that bond length alternation vibrational modes in -conjugated orga...
Molecular vibrations in ammonia (NH3) and hydrogen sulfide (H2S), and internal rotations in hydrogen...
Molecular vibrations in ammonia (NH3) and hydrogen sulfide (H2S), and internal rotations in hydrogen...
Molecular vibrations in ammonia (NH<SUB>3</SUB>) and hydrogen sulfide (H<SUB>2</SUB>S), and internal...
The zero-point static vibrational averaging (ZPVA) correction to the (hyper)polarizability is writte...
The validity of the minimum polarizability principle upon electronic excitation is studied as a comp...
The validity of the minimum polarizability principle upon electronic excitation is studied as a comp...
The validity of the minimum polarizability principle upon electronic excitation is studied as a comp...
In this article, for the first time, we have correlated chemical hardness with polarizability when a...
The energy and hardness profile for a series of inter and intramolecular conformational changes at s...
Hardness and electrophilicity values for several molecules involved in different chemical reactions ...
We have studied the variation of hardness, polarizability, and valency of molecules during the cours...
An analytical set of field-induced coordinates is defined and is used to show that the vibrational d...
In this paper, for the first time we have correlated the hardness (η), softness (s), and polari...